src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwLJ_GeomW3P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  78     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  79     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128           dummy_mask,cutoff_mask;
  89     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  90     __m128           one     = _mm_set1_ps(1.0);
  91     __m128           two     = _mm_set1_ps(2.0);
  92     x                = xx[0];
  93     f                = ff[0];
  94
  95     nri              = nlist->nri;
  96     iinr             = nlist->iinr;
  97     jindex           = nlist->jindex;
  98     jjnr             = nlist->jjnr;
  99     shiftidx         = nlist->shift;
 100     gid              = nlist->gid;
 101     shiftvec         = fr->shift_vec[0];
 102     fshift           = fr->fshift[0];
 103     facel            = _mm_set1_ps(fr->epsfac);
 104     charge           = mdatoms->chargeA;
 105     krf              = _mm_set1_ps(fr->ic->k_rf);
 106     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 107     crf              = _mm_set1_ps(fr->ic->c_rf);
 108     nvdwtype         = fr->ntype;
 109     vdwparam         = fr->nbfp;
 110     vdwtype          = mdatoms->typeA;
 111
 112     /* Setup water-specific parameters */
 113     inr              = nlist->iinr[0];
 114     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 115     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 116     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 117     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119     /* Avoid stupid compiler warnings */
 120     jnrA = jnrB = jnrC = jnrD = 0;
 121     j_coord_offsetA = 0;
 122     j_coord_offsetB = 0;
 123     j_coord_offsetC = 0;
 124     j_coord_offsetD = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     for(iidx=0;iidx<4*DIM;iidx++)
 130     {
 131         scratch[iidx] = 0.0;
 132     }
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 150                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 151
 152         fix0             = _mm_setzero_ps();
 153         fiy0             = _mm_setzero_ps();
 154         fiz0             = _mm_setzero_ps();
 155         fix1             = _mm_setzero_ps();
 156         fiy1             = _mm_setzero_ps();
 157         fiz1             = _mm_setzero_ps();
 158         fix2             = _mm_setzero_ps();
 159         fiy2             = _mm_setzero_ps();
 160         fiz2             = _mm_setzero_ps();
 161
 162         /* Reset potential sums */
 163         velecsum         = _mm_setzero_ps();
 164         vvdwsum          = _mm_setzero_ps();
 165
 166         /* Start inner kernel loop */
 167         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 168         {
 169
 170             /* Get j neighbor index, and coordinate index */
 171             jnrA             = jjnr[jidx];
 172             jnrB             = jjnr[jidx+1];
 173             jnrC             = jjnr[jidx+2];
 174             jnrD             = jjnr[jidx+3];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177             j_coord_offsetC  = DIM*jnrC;
 178             j_coord_offsetD  = DIM*jnrD;
 179
 180             /* load j atom coordinates */
 181             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 182                                               x+j_coord_offsetC,x+j_coord_offsetD,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _mm_sub_ps(ix0,jx0);
 187             dy00             = _mm_sub_ps(iy0,jy0);
 188             dz00             = _mm_sub_ps(iz0,jz0);
 189             dx10             = _mm_sub_ps(ix1,jx0);
 190             dy10             = _mm_sub_ps(iy1,jy0);
 191             dz10             = _mm_sub_ps(iz1,jz0);
 192             dx20             = _mm_sub_ps(ix2,jx0);
 193             dy20             = _mm_sub_ps(iy2,jy0);
 194             dz20             = _mm_sub_ps(iz2,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 198             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 199             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 200
 201             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 202             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 203             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 204
 205             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 206             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 207             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 211                                                               charge+jnrC+0,charge+jnrD+0);
 212             vdwjidx0A        = 2*vdwtype[jnrA+0];
 213             vdwjidx0B        = 2*vdwtype[jnrB+0];
 214             vdwjidx0C        = 2*vdwtype[jnrC+0];
 215             vdwjidx0D        = 2*vdwtype[jnrD+0];
 216
 217             fjx0             = _mm_setzero_ps();
 218             fjy0             = _mm_setzero_ps();
 219             fjz0             = _mm_setzero_ps();
 220
 221             /**************************
 222              * CALCULATE INTERACTIONS *
 223              **************************/
 224
 225             /* Compute parameters for interactions between i and j atoms */
 226             qq00             = _mm_mul_ps(iq0,jq0);
 227             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 228                                          vdwparam+vdwioffset0+vdwjidx0B,
 229                                          vdwparam+vdwioffset0+vdwjidx0C,
 230                                          vdwparam+vdwioffset0+vdwjidx0D,
 231                                          &c6_00,&c12_00);
 232
 233             /* REACTION-FIELD ELECTROSTATICS */
 234             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 235             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 236
 237             /* LENNARD-JONES DISPERSION/REPULSION */
 238
 239             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 240             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 241             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 242             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 243             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             velecsum         = _mm_add_ps(velecsum,velec);
 247             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 248
 249             fscal            = _mm_add_ps(felec,fvdw);
 250
 251              /* Update vectorial force */
 252             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 253             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 254             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 255
 256             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 257             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 258             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             /* Compute parameters for interactions between i and j atoms */
 265             qq10             = _mm_mul_ps(iq1,jq0);
 266
 267             /* REACTION-FIELD ELECTROSTATICS */
 268             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 269             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 270
 271             /* Update potential sum for this i atom from the interaction with this j atom. */
 272             velecsum         = _mm_add_ps(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276              /* Update vectorial force */
 277             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 278             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 279             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 280
 281             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 282             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 283             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             qq20             = _mm_mul_ps(iq2,jq0);
 291
 292             /* REACTION-FIELD ELECTROSTATICS */
 293             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 294             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velecsum         = _mm_add_ps(velecsum,velec);
 298
 299             fscal            = felec;
 300
 301              /* Update vectorial force */
 302             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 303             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 304             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 305
 306             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 307             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 308             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 309
 310             fjptrA             = f+j_coord_offsetA;
 311             fjptrB             = f+j_coord_offsetB;
 312             fjptrC             = f+j_coord_offsetC;
 313             fjptrD             = f+j_coord_offsetD;
 314
 315             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 316
 317             /* Inner loop uses 117 flops */
 318         }
 319
 320         if(jidx<j_index_end)
 321         {
 322
 323             /* Get j neighbor index, and coordinate index */
 324             jnrlistA         = jjnr[jidx];
 325             jnrlistB         = jjnr[jidx+1];
 326             jnrlistC         = jjnr[jidx+2];
 327             jnrlistD         = jjnr[jidx+3];
 328             /* Sign of each element will be negative for non-real atoms.
 329              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 330              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 331              */
 332             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 333             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 334             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 335             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 336             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 337             j_coord_offsetA  = DIM*jnrA;
 338             j_coord_offsetB  = DIM*jnrB;
 339             j_coord_offsetC  = DIM*jnrC;
 340             j_coord_offsetD  = DIM*jnrD;
 341
 342             /* load j atom coordinates */
 343             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 344                                               x+j_coord_offsetC,x+j_coord_offsetD,
 345                                               &jx0,&jy0,&jz0);
 346
 347             /* Calculate displacement vector */
 348             dx00             = _mm_sub_ps(ix0,jx0);
 349             dy00             = _mm_sub_ps(iy0,jy0);
 350             dz00             = _mm_sub_ps(iz0,jz0);
 351             dx10             = _mm_sub_ps(ix1,jx0);
 352             dy10             = _mm_sub_ps(iy1,jy0);
 353             dz10             = _mm_sub_ps(iz1,jz0);
 354             dx20             = _mm_sub_ps(ix2,jx0);
 355             dy20             = _mm_sub_ps(iy2,jy0);
 356             dz20             = _mm_sub_ps(iz2,jz0);
 357
 358             /* Calculate squared distance and things based on it */
 359             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 360             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 361             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 362
 363             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 364             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 365             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 366
 367             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 368             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 369             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 370
 371             /* Load parameters for j particles */
 372             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 373                                                               charge+jnrC+0,charge+jnrD+0);
 374             vdwjidx0A        = 2*vdwtype[jnrA+0];
 375             vdwjidx0B        = 2*vdwtype[jnrB+0];
 376             vdwjidx0C        = 2*vdwtype[jnrC+0];
 377             vdwjidx0D        = 2*vdwtype[jnrD+0];
 378
 379             fjx0             = _mm_setzero_ps();
 380             fjy0             = _mm_setzero_ps();
 381             fjz0             = _mm_setzero_ps();
 382
 383             /**************************
 384              * CALCULATE INTERACTIONS *
 385              **************************/
 386
 387             /* Compute parameters for interactions between i and j atoms */
 388             qq00             = _mm_mul_ps(iq0,jq0);
 389             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 390                                          vdwparam+vdwioffset0+vdwjidx0B,
 391                                          vdwparam+vdwioffset0+vdwjidx0C,
 392                                          vdwparam+vdwioffset0+vdwjidx0D,
 393                                          &c6_00,&c12_00);
 394
 395             /* REACTION-FIELD ELECTROSTATICS */
 396             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 397             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 398
 399             /* LENNARD-JONES DISPERSION/REPULSION */
 400
 401             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 402             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 403             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 404             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 405             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velec            = _mm_andnot_ps(dummy_mask,velec);
 409             velecsum         = _mm_add_ps(velecsum,velec);
 410             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 411             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 412
 413             fscal            = _mm_add_ps(felec,fvdw);
 414
 415             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 416
 417              /* Update vectorial force */
 418             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 419             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 420             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 421
 422             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 423             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 424             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             /* Compute parameters for interactions between i and j atoms */
 431             qq10             = _mm_mul_ps(iq1,jq0);
 432
 433             /* REACTION-FIELD ELECTROSTATICS */
 434             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 435             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velec            = _mm_andnot_ps(dummy_mask,velec);
 439             velecsum         = _mm_add_ps(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 444
 445              /* Update vectorial force */
 446             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 447             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 448             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 449
 450             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 451             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 452             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 453
 454             /**************************
 455              * CALCULATE INTERACTIONS *
 456              **************************/
 457
 458             /* Compute parameters for interactions between i and j atoms */
 459             qq20             = _mm_mul_ps(iq2,jq0);
 460
 461             /* REACTION-FIELD ELECTROSTATICS */
 462             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 463             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 464
 465             /* Update potential sum for this i atom from the interaction with this j atom. */
 466             velec            = _mm_andnot_ps(dummy_mask,velec);
 467             velecsum         = _mm_add_ps(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 472
 473              /* Update vectorial force */
 474             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 475             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 476             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 477
 478             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 479             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 480             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 481
 482             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 483             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 484             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 485             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 486
 487             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 488
 489             /* Inner loop uses 117 flops */
 490         }
 491
 492         /* End of innermost loop */
 493
 494         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 495                                               f+i_coord_offset,fshift+i_shift_offset);
 496
 497         ggid                        = gid[iidx];
 498         /* Update potential energies */
 499         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 500         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 501
 502         /* Increment number of inner iterations */
 503         inneriter                  += j_index_end - j_index_start;
 504
 505         /* Outer loop uses 20 flops */
 506     }
 507
 508     /* Increment number of outer iterations */
 509     outeriter        += nri;
 510
 511     /* Update outer/inner flops */
 512
 513     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*117);
 514 }
 515 /*
 516  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 517  * Electrostatics interaction: ReactionField
 518  * VdW interaction:            LennardJones
 519  * Geometry:                   Water3-Particle
 520  * Calculate force/pot:        Force
 521  */
 522 void
 523 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_128_fma_single
 524                     (t_nblist * gmx_restrict                nlist,
 525                      rvec * gmx_restrict                    xx,
 526                      rvec * gmx_restrict                    ff,
 527                      t_forcerec * gmx_restrict              fr,
 528                      t_mdatoms * gmx_restrict               mdatoms,
 529                      nb_kernel_data_t * gmx_restrict        kernel_data,
 530                      t_nrnb * gmx_restrict                  nrnb)
 531 {
 532     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 533      * just 0 for non-waters.
 534      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 535      * jnr indices corresponding to data put in the four positions in the SIMD register.
 536      */
 537     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 538     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 539     int              jnrA,jnrB,jnrC,jnrD;
 540     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 541     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 542     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 543     real             rcutoff_scalar;
 544     real             *shiftvec,*fshift,*x,*f;
 545     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 546     real             scratch[4*DIM];
 547     __m128           fscal,rcutoff,rcutoff2,jidxall;
 548     int              vdwioffset0;
 549     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 550     int              vdwioffset1;
 551     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 552     int              vdwioffset2;
 553     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 554     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 555     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 556     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 557     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 558     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 559     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 560     real             *charge;
 561     int              nvdwtype;
 562     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 563     int              *vdwtype;
 564     real             *vdwparam;
 565     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 566     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 567     __m128           dummy_mask,cutoff_mask;
 568     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 569     __m128           one     = _mm_set1_ps(1.0);
 570     __m128           two     = _mm_set1_ps(2.0);
 571     x                = xx[0];
 572     f                = ff[0];
 573
 574     nri              = nlist->nri;
 575     iinr             = nlist->iinr;
 576     jindex           = nlist->jindex;
 577     jjnr             = nlist->jjnr;
 578     shiftidx         = nlist->shift;
 579     gid              = nlist->gid;
 580     shiftvec         = fr->shift_vec[0];
 581     fshift           = fr->fshift[0];
 582     facel            = _mm_set1_ps(fr->epsfac);
 583     charge           = mdatoms->chargeA;
 584     krf              = _mm_set1_ps(fr->ic->k_rf);
 585     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 586     crf              = _mm_set1_ps(fr->ic->c_rf);
 587     nvdwtype         = fr->ntype;
 588     vdwparam         = fr->nbfp;
 589     vdwtype          = mdatoms->typeA;
 590
 591     /* Setup water-specific parameters */
 592     inr              = nlist->iinr[0];
 593     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 594     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 595     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 596     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 597
 598     /* Avoid stupid compiler warnings */
 599     jnrA = jnrB = jnrC = jnrD = 0;
 600     j_coord_offsetA = 0;
 601     j_coord_offsetB = 0;
 602     j_coord_offsetC = 0;
 603     j_coord_offsetD = 0;
 604
 605     outeriter        = 0;
 606     inneriter        = 0;
 607
 608     for(iidx=0;iidx<4*DIM;iidx++)
 609     {
 610         scratch[iidx] = 0.0;
 611     }
 612
 613     /* Start outer loop over neighborlists */
 614     for(iidx=0; iidx<nri; iidx++)
 615     {
 616         /* Load shift vector for this list */
 617         i_shift_offset   = DIM*shiftidx[iidx];
 618
 619         /* Load limits for loop over neighbors */
 620         j_index_start    = jindex[iidx];
 621         j_index_end      = jindex[iidx+1];
 622
 623         /* Get outer coordinate index */
 624         inr              = iinr[iidx];
 625         i_coord_offset   = DIM*inr;
 626
 627         /* Load i particle coords and add shift vector */
 628         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 629                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 630
 631         fix0             = _mm_setzero_ps();
 632         fiy0             = _mm_setzero_ps();
 633         fiz0             = _mm_setzero_ps();
 634         fix1             = _mm_setzero_ps();
 635         fiy1             = _mm_setzero_ps();
 636         fiz1             = _mm_setzero_ps();
 637         fix2             = _mm_setzero_ps();
 638         fiy2             = _mm_setzero_ps();
 639         fiz2             = _mm_setzero_ps();
 640
 641         /* Start inner kernel loop */
 642         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 643         {
 644
 645             /* Get j neighbor index, and coordinate index */
 646             jnrA             = jjnr[jidx];
 647             jnrB             = jjnr[jidx+1];
 648             jnrC             = jjnr[jidx+2];
 649             jnrD             = jjnr[jidx+3];
 650             j_coord_offsetA  = DIM*jnrA;
 651             j_coord_offsetB  = DIM*jnrB;
 652             j_coord_offsetC  = DIM*jnrC;
 653             j_coord_offsetD  = DIM*jnrD;
 654
 655             /* load j atom coordinates */
 656             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 657                                               x+j_coord_offsetC,x+j_coord_offsetD,
 658                                               &jx0,&jy0,&jz0);
 659
 660             /* Calculate displacement vector */
 661             dx00             = _mm_sub_ps(ix0,jx0);
 662             dy00             = _mm_sub_ps(iy0,jy0);
 663             dz00             = _mm_sub_ps(iz0,jz0);
 664             dx10             = _mm_sub_ps(ix1,jx0);
 665             dy10             = _mm_sub_ps(iy1,jy0);
 666             dz10             = _mm_sub_ps(iz1,jz0);
 667             dx20             = _mm_sub_ps(ix2,jx0);
 668             dy20             = _mm_sub_ps(iy2,jy0);
 669             dz20             = _mm_sub_ps(iz2,jz0);
 670
 671             /* Calculate squared distance and things based on it */
 672             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 673             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 674             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 675
 676             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 677             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 678             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 679
 680             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 681             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 682             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 683
 684             /* Load parameters for j particles */
 685             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 686                                                               charge+jnrC+0,charge+jnrD+0);
 687             vdwjidx0A        = 2*vdwtype[jnrA+0];
 688             vdwjidx0B        = 2*vdwtype[jnrB+0];
 689             vdwjidx0C        = 2*vdwtype[jnrC+0];
 690             vdwjidx0D        = 2*vdwtype[jnrD+0];
 691
 692             fjx0             = _mm_setzero_ps();
 693             fjy0             = _mm_setzero_ps();
 694             fjz0             = _mm_setzero_ps();
 695
 696             /**************************
 697              * CALCULATE INTERACTIONS *
 698              **************************/
 699
 700             /* Compute parameters for interactions between i and j atoms */
 701             qq00             = _mm_mul_ps(iq0,jq0);
 702             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 703                                          vdwparam+vdwioffset0+vdwjidx0B,
 704                                          vdwparam+vdwioffset0+vdwjidx0C,
 705                                          vdwparam+vdwioffset0+vdwjidx0D,
 706                                          &c6_00,&c12_00);
 707
 708             /* REACTION-FIELD ELECTROSTATICS */
 709             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 710
 711             /* LENNARD-JONES DISPERSION/REPULSION */
 712
 713             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 714             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 715
 716             fscal            = _mm_add_ps(felec,fvdw);
 717
 718              /* Update vectorial force */
 719             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 720             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 721             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 722
 723             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 724             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 725             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* Compute parameters for interactions between i and j atoms */
 732             qq10             = _mm_mul_ps(iq1,jq0);
 733
 734             /* REACTION-FIELD ELECTROSTATICS */
 735             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 736
 737             fscal            = felec;
 738
 739              /* Update vectorial force */
 740             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 741             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 742             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 743
 744             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 745             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 746             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 747
 748             /**************************
 749              * CALCULATE INTERACTIONS *
 750              **************************/
 751
 752             /* Compute parameters for interactions between i and j atoms */
 753             qq20             = _mm_mul_ps(iq2,jq0);
 754
 755             /* REACTION-FIELD ELECTROSTATICS */
 756             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 757
 758             fscal            = felec;
 759
 760              /* Update vectorial force */
 761             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 762             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 763             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 764
 765             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 766             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 767             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 768
 769             fjptrA             = f+j_coord_offsetA;
 770             fjptrB             = f+j_coord_offsetB;
 771             fjptrC             = f+j_coord_offsetC;
 772             fjptrD             = f+j_coord_offsetD;
 773
 774             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 775
 776             /* Inner loop uses 97 flops */
 777         }
 778
 779         if(jidx<j_index_end)
 780         {
 781
 782             /* Get j neighbor index, and coordinate index */
 783             jnrlistA         = jjnr[jidx];
 784             jnrlistB         = jjnr[jidx+1];
 785             jnrlistC         = jjnr[jidx+2];
 786             jnrlistD         = jjnr[jidx+3];
 787             /* Sign of each element will be negative for non-real atoms.
 788              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 789              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 790              */
 791             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 792             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 793             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 794             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 795             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 796             j_coord_offsetA  = DIM*jnrA;
 797             j_coord_offsetB  = DIM*jnrB;
 798             j_coord_offsetC  = DIM*jnrC;
 799             j_coord_offsetD  = DIM*jnrD;
 800
 801             /* load j atom coordinates */
 802             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 803                                               x+j_coord_offsetC,x+j_coord_offsetD,
 804                                               &jx0,&jy0,&jz0);
 805
 806             /* Calculate displacement vector */
 807             dx00             = _mm_sub_ps(ix0,jx0);
 808             dy00             = _mm_sub_ps(iy0,jy0);
 809             dz00             = _mm_sub_ps(iz0,jz0);
 810             dx10             = _mm_sub_ps(ix1,jx0);
 811             dy10             = _mm_sub_ps(iy1,jy0);
 812             dz10             = _mm_sub_ps(iz1,jz0);
 813             dx20             = _mm_sub_ps(ix2,jx0);
 814             dy20             = _mm_sub_ps(iy2,jy0);
 815             dz20             = _mm_sub_ps(iz2,jz0);
 816
 817             /* Calculate squared distance and things based on it */
 818             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 819             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 820             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 821
 822             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 823             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 824             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 825
 826             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 827             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 828             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 829
 830             /* Load parameters for j particles */
 831             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 832                                                               charge+jnrC+0,charge+jnrD+0);
 833             vdwjidx0A        = 2*vdwtype[jnrA+0];
 834             vdwjidx0B        = 2*vdwtype[jnrB+0];
 835             vdwjidx0C        = 2*vdwtype[jnrC+0];
 836             vdwjidx0D        = 2*vdwtype[jnrD+0];
 837
 838             fjx0             = _mm_setzero_ps();
 839             fjy0             = _mm_setzero_ps();
 840             fjz0             = _mm_setzero_ps();
 841
 842             /**************************
 843              * CALCULATE INTERACTIONS *
 844              **************************/
 845
 846             /* Compute parameters for interactions between i and j atoms */
 847             qq00             = _mm_mul_ps(iq0,jq0);
 848             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 849                                          vdwparam+vdwioffset0+vdwjidx0B,
 850                                          vdwparam+vdwioffset0+vdwjidx0C,
 851                                          vdwparam+vdwioffset0+vdwjidx0D,
 852                                          &c6_00,&c12_00);
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 856
 857             /* LENNARD-JONES DISPERSION/REPULSION */
 858
 859             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 860             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 861
 862             fscal            = _mm_add_ps(felec,fvdw);
 863
 864             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 865
 866              /* Update vectorial force */
 867             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 868             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 869             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 870
 871             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 872             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 873             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 874
 875             /**************************
 876              * CALCULATE INTERACTIONS *
 877              **************************/
 878
 879             /* Compute parameters for interactions between i and j atoms */
 880             qq10             = _mm_mul_ps(iq1,jq0);
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 884
 885             fscal            = felec;
 886
 887             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 888
 889              /* Update vectorial force */
 890             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 891             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 892             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 893
 894             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 895             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 896             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 897
 898             /**************************
 899              * CALCULATE INTERACTIONS *
 900              **************************/
 901
 902             /* Compute parameters for interactions between i and j atoms */
 903             qq20             = _mm_mul_ps(iq2,jq0);
 904
 905             /* REACTION-FIELD ELECTROSTATICS */
 906             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 907
 908             fscal            = felec;
 909
 910             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 911
 912              /* Update vectorial force */
 913             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 914             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 915             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 916
 917             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 918             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 919             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 920
 921             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 922             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 923             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 924             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 925
 926             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 927
 928             /* Inner loop uses 97 flops */
 929         }
 930
 931         /* End of innermost loop */
 932
 933         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 934                                               f+i_coord_offset,fshift+i_shift_offset);
 935
 936         /* Increment number of inner iterations */
 937         inneriter                  += j_index_end - j_index_start;
 938
 939         /* Outer loop uses 18 flops */
 940     }
 941
 942     /* Increment number of outer iterations */
 943     outeriter        += nri;
 944
 945     /* Update outer/inner flops */
 946
 947     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);
 948 }